N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide

C18H27NO3 — CID 86901342

IUPACN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NC(C)(C)c1ccc2c(c1)OCO2)C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-12(17(2,3)4)9-16(20)19-18(5,6)13-7-8-14-15(10-13)22-11-21-14/h7-8,10,12H,9,11H2,1-6H3,(H,19,20)
InChIKeyJVOCZHZAROQAIE-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.84
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide

N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide (PubChem CID 86901342) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
PubChem CID86901342
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NC(C)(C)c1ccc2c(c1)OCO2)C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-12(17(2,3)4)9-16(20)19-18(5,6)13-7-8-14-15(10-13)22-11-21-14/h7-8,10,12H,9,11H2,1-6H3,(H,19,20)
InChIKeyJVOCZHZAROQAIE-UHFFFAOYSA-N
XLogP3.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 100671028
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95733945
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide (CID 86901342) is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide is CC(CC(=O)NC(C)(C)c1ccc2c(c1)OCO2)C(C)(C)C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide?
The InChIKey is JVOCZHZAROQAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(17(2,3)4)9-16(20)19-18(5,6)13-7-8-14-15(10-13)22-11-21-14/h7-8,10,12H,9,11H2,1-6H3,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide?
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide has a molecular weight of 305.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 86901342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).